benzene-1,4-diamine;2,5-bis[2-(2-propoxyethoxy)ethoxy]terephthalic acid

C28H42N2O10 — CID 90762646

IUPACbenzene-1,4-diamine;2,5-bis[2-(2-propoxyethoxy)ethoxy]terephthalic acid
SMILESCCCOCCOCCOc1cc(C(=O)O)c(OCCOCCOCCC)cc1C(=O)O.Nc1ccc(N)cc1
InChIInChI=1S/C22H34O10.C6H8N2/c1-3-5-27-7-9-29-11-13-31-19-15-18(22(25)26)20(16-17(19)21(23)24)32-14-12-30-10-8-28-6-4-2;7-5-1-2-6(8)4-3-5/h15-16H,3-14H2,1-2H3,(H,23,24)(H,25,26);1-4H,7-8H2
InChIKeyHIZGQWWIMTYZPZ-UHFFFAOYSA-N
MW566.65 g/mol
LogP3.58
Rot. Bonds20

About benzene-1,4-diamine;2,5-bis[2-(2-propoxyethoxy)ethoxy]terephthalic acid

benzene-1,4-diamine;2,5-bis[2-(2-propoxyethoxy)ethoxy]terephthalic acid (PubChem CID 90762646) has the molecular formula C28H42N2O10 and a molecular weight of 566.65 g/mol. Its IUPAC name is benzene-1,4-diamine;2,5-bis[2-(2-propoxyethoxy)ethoxy]terephthalic acid.

Molecular Properties

Compound Namebenzene-1,4-diamine;2,5-bis[2-(2-propoxyethoxy)ethoxy]terephthalic acid
PubChem CID90762646
Molecular FormulaC28H42N2O10
Molecular Weight566.65 g/mol
Exact Mass566.28
IUPAC Namebenzene-1,4-diamine;2,5-bis[2-(2-propoxyethoxy)ethoxy]terephthalic acid
SMILESCCCOCCOCCOc1cc(C(=O)O)c(OCCOCCOCCC)cc1C(=O)O.Nc1ccc(N)cc1
InChIInChI=1S/C22H34O10.C6H8N2/c1-3-5-27-7-9-29-11-13-31-19-15-18(22(25)26)20(16-17(19)21(23)24)32-14-12-30-10-8-28-6-4-2;7-5-1-2-6(8)4-3-5/h15-16H,3-14H2,1-2H3,(H,23,24)(H,25,26);1-4H,7-8H2
InChIKeyHIZGQWWIMTYZPZ-UHFFFAOYSA-N
XLogP3.58
TPSA182.02 Ų
H-Bond Donors4
H-Bond Acceptors10
Rotatable Bonds20
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500566.65
LogP ≤ 53.58
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_no_alk(40)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}

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Related Compounds

2-amino-4-(2-propoxyethoxy)benzoic acid
CID 104501054
4-amino-2-[2-(2-methoxyethoxy)ethoxy]benzoic acid
CID 104564131
2-amino-4-bromo-5-(2-butoxyethoxy)benzoic acid
CID 114278437
ethyl 5-amino-2-(2-propoxyethoxy)benzoate
CID 55232457
2-amino-5-propoxybenzoic acid
CID 12719187
5-amino-2-(4-propoxyphenoxy)benzoic acid
CID 60987362
4-amino-2-nonoxybenzoic acid
CID 106954713
3-amino-4-(2-butoxyethoxy)benzoic acid
CID 54888103
4-amino-2-[2-(2-methylpropoxy)ethoxy]benzoic acid
CID 106448425
2,5-dipentoxyterephthalic acid;dihydrochloride
CID 70289838
3-amino-4-(2-propoxyethoxy)benzamide
CID 63684317
4-amino-N-ethyl-2-[2-(2-methoxyethoxy)ethoxy]benzamide
CID 104559956

Frequently Asked Questions

What is the IUPAC name of benzene-1,4-diamine;2,5-bis[2-(2-propoxyethoxy)ethoxy]terephthalic acid?
The IUPAC name of benzene-1,4-diamine;2,5-bis[2-(2-propoxyethoxy)ethoxy]terephthalic acid (CID 90762646) is benzene-1,4-diamine;2,5-bis[2-(2-propoxyethoxy)ethoxy]terephthalic acid.
What is the SMILES notation for benzene-1,4-diamine;2,5-bis[2-(2-propoxyethoxy)ethoxy]terephthalic acid?
The canonical SMILES for benzene-1,4-diamine;2,5-bis[2-(2-propoxyethoxy)ethoxy]terephthalic acid is CCCOCCOCCOc1cc(C(=O)O)c(OCCOCCOCCC)cc1C(=O)O.Nc1ccc(N)cc1.
What is the InChIKey of benzene-1,4-diamine;2,5-bis[2-(2-propoxyethoxy)ethoxy]terephthalic acid?
The InChIKey is HIZGQWWIMTYZPZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H34O10.C6H8N2/c1-3-5-27-7-9-29-11-13-31-19-15-18(22(25)26)20(16-17(19)21(23)24)32-14-12-30-10-8-28-6-4-2;7-5-1-2-6(8)4-3-5/h15-16H,3-14H2,1-2H3,(H,23,24)(H,25,26);1-4H,7-8H2.
What are the key properties of benzene-1,4-diamine;2,5-bis[2-(2-propoxyethoxy)ethoxy]terephthalic acid?
benzene-1,4-diamine;2,5-bis[2-(2-propoxyethoxy)ethoxy]terephthalic acid has a molecular weight of 566.65 g/mol, XLogP of 3.58, 20 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for benzene-1,4-diamine;2,5-bis[2-(2-propoxyethoxy)ethoxy]terephthalic acid is sourced from PubChem (CID 90762646), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).